Bilbao Crystallographic Server arrow Structure Relations Help

Structure Relations
special implementation for Serpil Albay's MS Thesis

Structure IDs: [122]→[21]

1st structure

164
6.266 6.266 8.103 90. 90. 120.
6
Tl    1   1a    0.000000 0.000000 0.000000              
Tl    2   1b    0.000000 0.000000 0.500000              
Tl    3   2d    0.666667 0.333333 0.173740              
Mo    1   2d    0.666667 0.333333 0.687800              
O     1   2d    0.666667 0.333333 0.478000              
O     2   6i    0.185200 0.814800 0.235000

2nd structure

164
6.278 6.278 8.099 90. 90. 120.
6
Tl 1 1a 0.000000 0.000000 0.000000
Tl 2 1b 0.000000 0.000000 0.500000
Tl 3 2d 0.666667 0.333333 0.171700
W 1 2d 0.666667 0.333333 0.685500
O 1 2d 0.666667 0.333333 0.475000
O 2 6i 0.181000 0.819000 0.228000
Index: 1

Transformation MatrixMatrix FormSdmax (Å)davg (Å)ΔTotal Distortion
Amplitude (Å)
a,b,c ; 0,0,0
(
   1   0   0    0
   0   1   0    0
   0   0   1    0
)
 0.0009 0.0728 0.0397 0.009 0.1850
Details of the the transformation with: a,b,c ; 0,0,0

Group-Subgroup Transformation Matrix: a,b,c ; 0,0,0   [1]
Element of the Affine Normalizers: x,y,z   [2]
Lattice Compatible Transformation Matrix: a,b,c ; 0,0,0   [3] ( = [1] x [2] )
Element of the Euclidean Normalizers: x,y,z   [4]
Overall Transformation Matrix: a,b,c ; 0,0,0   [5] ( = [1] x [2] x [4])

Description of the 1st Structure in the most similar configuration to the 2nd Structure

164
6.266000 6.266000 8.103000 90.000000 90.000000 120.000000
6
Tl 1 1a 0.000000 0.000000 0.000000
Tl 2 1b 0.000000 0.000000 0.500000
Tl 3 2d 0.666667 0.333333 0.173740
Mo 2 0.666667 0.333333 0.687800
O 1 2d 0.666667 0.333333 0.478000
O 2 6i 0.185200 0.814800 0.235000

Atom pairings and distances

Atom Mappings
WPAtomCoordinates in S1AtomCoordinates in S2
1a(0,0,0)Tl1(0.000000,0.000000,0.000000)Tl1(0.000000,0.000000,0.000000)
1b(0,0,1/2)Tl2(0.000000,0.000000,0.500000)Tl2(0.000000,0.000000,0.500000)
2d(1/3,2/3,z)Tl3(0.666667,0.333333,0.173740)Tl3(0.666667,0.333333,0.171700)
2d(1/3,2/3,z)Mo1(0.666667,0.333333,0.687800)W1(0.666667,0.333333,0.685500)
2d(1/3,2/3,z)O1(0.666667,0.333333,0.478000)O1(0.666667,0.333333,0.475000)
6i(x,-x,z)O2(0.185200,0.814800,0.235000)O2(0.181000,0.819000,0.228000)


WPAtomAtomic Displacements
uxuyuz|u|
1a(0,0,0)Tl1 0.0000 0.0000 0.0000 0.0000
1b(0,0,1/2)Tl2 0.0000 0.0000 0.0000 0.0000
2d(1/3,2/3,z)Tl3 0.0000 0.0000 0.0020 0.0165
2d(1/3,2/3,z)Mo1 0.0000 0.0000 0.0023 0.0186
2d(1/3,2/3,z)O1 0.0000 0.0000 0.0030 0.0243
6i(x,-x,z)O2 0.0042 -0.0042 0.0070 0.0728

NOTE: ux, uy and uz are given in relative units. |u| is the absolute distance given in Å


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